N-cyclopropyl-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 352803
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N3O/c24-20(22-17-8-9-17)10-7-15-4-3-11-23(13-15)14-16-12-21-19-6-2-1-5-18(16)19/h1-2,5-6,12,15,17,21H,3-4,7-11,13-14H2,(H,22,24)
• InChIKey: CWQHCINOBKSFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(1H-indol-3-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.667269
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.692486
• LogD (pH = 7.4): 0.6292935
• Log P: 2.6799371
• 摩尔折射率: 97.0983 cm^3
• 极化性: 38.94412 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6